MMsINC Database Search


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MMsINC code: MMs02302265

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O(Cc1ccccc1)CCc1ncccc1

InChI:

InChI=1/C14H15NO/c1-2-6-13(7-3-1)12-16-11-9-14-8-4-5-10-15-14/h1-8,10H,9,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3953 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -2.22523	SlogP: 3.10727	Reactive groups: 0

Topological Properties
Globularity: 0.0401815	Sterimol/B1: 2.78695	Sterimol/B2: 3.4178	Sterimol/B3: 3.77682
Sterimol/B4: 4.04502	Sterimol/L: 16.2315

Surface and Volume Properties
Accessible surface: 480.972	Positive charged surface: 310.992	Negative charged surface: 169.981	Volume: 226
Hydrophobic surface: 462.156	Hydrophilic surface: 18.816

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.